(1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C16H26BF3O2 — CID 140660136

IUPAC(1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)C[C@@H](B1O[C@H]2CC3C[C@@H](C3(C)C)C2(C)O1)C(F)(F)F
InChIInChI=1S/C16H26BF3O2/c1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17/h9-13H,6-8H2,1-5H3/t10?,11-,12+,13-,15?/m0/s1
InChIKeyPDDQIANORKBCOO-UOQZBTRHSA-N
MW318.19 g/mol
LogP4.69
Rot. Bonds3

About (1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 140660136) has the molecular formula C16H26BF3O2 and a molecular weight of 318.19 g/mol. Its IUPAC name is (1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID140660136
Molecular FormulaC16H26BF3O2
Molecular Weight318.19 g/mol
Exact Mass318.20
IUPAC Name(1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)C[C@@H](B1O[C@H]2CC3C[C@@H](C3(C)C)C2(C)O1)C(F)(F)F
InChIInChI=1S/C16H26BF3O2/c1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17/h9-13H,6-8H2,1-5H3/t10?,11-,12+,13-,15?/m0/s1
InChIKeyPDDQIANORKBCOO-UOQZBTRHSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 140660136) is (1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC(C)C[C@@H](B1O[C@H]2CC3C[C@@H](C3(C)C)C2(C)O1)C(F)(F)F.
What is the InChIKey of (1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is PDDQIANORKBCOO-UOQZBTRHSA-N. The full InChI is InChI=1S/C16H26BF3O2/c1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17/h9-13H,6-8H2,1-5H3/t10?,11-,12+,13-,15?/m0/s1.
What are the key properties of (1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 318.19 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 140660136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).